Computational Methods for the Multiscale Modelling of Soft Matter
- 1st Edition - November 1, 2025
- Imprint: Elsevier Science
- Editors: Paola Carbone, Nigel Clarke
- Language: English
- Paperback ISBN:9 7 8 - 0 - 4 4 3 - 2 7 3 1 4 - 8
- eBook ISBN:9 7 8 - 0 - 4 4 3 - 2 7 3 1 5 - 5
Due to the hierarchical organization of morphology in soft materials and their slow dynamics, a single modelling technique does not suffice to simulate them. The wide range of mo… Read more
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Request a sales quoteDue to the hierarchical organization of morphology in soft materials and their slow dynamics, a single modelling technique does not suffice to simulate them. The wide range of modelling approaches available span many time and length scales, making it challenging for newcomers to the field to know how to critically assess the tools and to determine which is most appropriate for any given problem. This book provides a concise and clear description of a variety of simulation methods to model these ubiquitous materials. The list of techniques includes numerical and molecular modelling ones and covers several time and length scales.
Along with the fundamental concepts of the theory behind the methods, a comprehensive set of examples taken from the broad pool of soft materials is included. These exemplify how, thanks to the increased computational resources nowadays available to almost any research group, computational methods have become a powerful tool to sit alongside other experimental characterizations and show their increasing relevance for the manufacturing sector. Chapters illustrate how modelling techniques can be used to aid interpretation of experimental data, and how experiments can be used to parameterise models. In addition to enabling informed decisions to be made about the modelling tools to adopt for a given problem, the book will enable those who might already be experts in one technique to transition to other tools more easily. This will become increasingly important as multiscale tools become increasingly sophisticated and sufficiently well developed to be used by more casual users of simulation tools.
Bringing together all these modelling approaches and applications into one coherent volume, Computational Methods for the Multiscale Modelling of Soft Matter provides a one-stop resource that is written primarily for postgraduate students and researchers in materials science, computational physics and chemists and chemical engineering interested in learning about simulation methods for soft materials as polymers, surfactants, and colloids.
- Introduces the theoretical underpinnings of a broad range of soft matter modelling techniques
- Demonstrates the critical assessment of the strengths and weaknesses of each of the techniques including comparison with experimental data when possible
- Provides example applications to guide the reader through how the techniques can be used in practice
Postgraduate students pursuing a PhD in materials science, computational physics and chemists and chemical engineering interested in learning about simulation methods for soft materials as polymers, surfactants, and colloids. Scientists working in the food, cosmetic and plastic industrial sector and in general in the areas of formulated soft materials.
Part I: Soft Matter Modelling Methods
1: Lattice models. Predicting the thermodynamics of polymer blends and dynamics in thin films. Professor Janes Lipson, Dartmouth (USA)
2. Statistical mechanics of the dynamics of macromolecular liquids. Professor Marina Guenza, University of Oregon (USA)
3: Constitutive models. Relating molecular structure to rheological response. Professor Ronald G. Larson, University of Michigan (USA)
4. Applying MD to entangled polymers. Professor Martin Kroeger, ETH (Switzerland)
5. Self-Consistent Field Theory for the prediction of microphase separation in block copolymers. Dr Bart Vorselaars, University of Lincoln (UK)
6. Recent developments in the simulation of surfactsant systems using Dissipative Particle Dynamics. Dr Patrick Warren, STFC (UK)
7. Polyelectroyltes. Professor Monica Olvera de la Cruz, Northwestern University (USA)
8. Lattice Boltzmann methods and applications to polymers. Professor Anna Balazs, University of Pittsburgh (USA)
9. Methods for equilibration of polymer systems. Professor Kurt Kremer, Max Plank Institute Mainz (Germany)
10. Coarse-graining of macromolecules. Professor Florian Mueller-Plathe, Technical University Darmstadt (Germany)
11. Mixing atoms and coarse-grained beads in modelling polymers. Dr Nicodemo Di Pasquale, Brunel University (UK)
12. Polymer phase separation. Professor Hajime Tananka, University of Tokyo (Japan)
13. Montecarlo simulations for colloidal systems. Professor Marjolein Dijkstra, University of Utrecht (NL)
14. Polymer informatics. Dr Yoshihiro Hayashi, University of Tokyo (Japan)
Part II: Applications
15. Nanocomposites. Applying MD to determine polymer structure and dynamics in the presence of nanoparticles. Dr Argyrios Karatrantos (Luxemburg)
16. Polymer composites modelling in the tyre industry. Dr Giuliana Giunta, BASF (Germany)
17. Structure-property relationship in Amorphous Microporous Polymers. Professor Coray Colina, University of Florida (USA)
18. Using SCFT to predict the structure of chains grafted to nanoparticles. Professor Michael J. A. Hore, NIST (USA)
19. Dynamics and structure of polymers at the interface. Professor Vagelis Harmandaris, University of Crete (Greece)
20. Modelling charge transfer in polymers. Professor Alessandro Troisi, University of Liverpool (UK)
21. Modelling structure – property relations in organic photovoltaics. Professor Venkat Ganesan, University of Texas (USA)
22. Monte carlo simulations of polydisperse packings of colloidal systems. Carlos Avendano, University of Manchester (UK)
23. Using Dissipative Particles Dynamics to model polymeric systems. Professor Martin Lisal, Institute of Chemical Process Fundamentals of the CAS (Czech Republic)
1: Lattice models. Predicting the thermodynamics of polymer blends and dynamics in thin films. Professor Janes Lipson, Dartmouth (USA)
2. Statistical mechanics of the dynamics of macromolecular liquids. Professor Marina Guenza, University of Oregon (USA)
3: Constitutive models. Relating molecular structure to rheological response. Professor Ronald G. Larson, University of Michigan (USA)
4. Applying MD to entangled polymers. Professor Martin Kroeger, ETH (Switzerland)
5. Self-Consistent Field Theory for the prediction of microphase separation in block copolymers. Dr Bart Vorselaars, University of Lincoln (UK)
6. Recent developments in the simulation of surfactsant systems using Dissipative Particle Dynamics. Dr Patrick Warren, STFC (UK)
7. Polyelectroyltes. Professor Monica Olvera de la Cruz, Northwestern University (USA)
8. Lattice Boltzmann methods and applications to polymers. Professor Anna Balazs, University of Pittsburgh (USA)
9. Methods for equilibration of polymer systems. Professor Kurt Kremer, Max Plank Institute Mainz (Germany)
10. Coarse-graining of macromolecules. Professor Florian Mueller-Plathe, Technical University Darmstadt (Germany)
11. Mixing atoms and coarse-grained beads in modelling polymers. Dr Nicodemo Di Pasquale, Brunel University (UK)
12. Polymer phase separation. Professor Hajime Tananka, University of Tokyo (Japan)
13. Montecarlo simulations for colloidal systems. Professor Marjolein Dijkstra, University of Utrecht (NL)
14. Polymer informatics. Dr Yoshihiro Hayashi, University of Tokyo (Japan)
Part II: Applications
15. Nanocomposites. Applying MD to determine polymer structure and dynamics in the presence of nanoparticles. Dr Argyrios Karatrantos (Luxemburg)
16. Polymer composites modelling in the tyre industry. Dr Giuliana Giunta, BASF (Germany)
17. Structure-property relationship in Amorphous Microporous Polymers. Professor Coray Colina, University of Florida (USA)
18. Using SCFT to predict the structure of chains grafted to nanoparticles. Professor Michael J. A. Hore, NIST (USA)
19. Dynamics and structure of polymers at the interface. Professor Vagelis Harmandaris, University of Crete (Greece)
20. Modelling charge transfer in polymers. Professor Alessandro Troisi, University of Liverpool (UK)
21. Modelling structure – property relations in organic photovoltaics. Professor Venkat Ganesan, University of Texas (USA)
22. Monte carlo simulations of polydisperse packings of colloidal systems. Carlos Avendano, University of Manchester (UK)
23. Using Dissipative Particles Dynamics to model polymeric systems. Professor Martin Lisal, Institute of Chemical Process Fundamentals of the CAS (Czech Republic)
- Edition: 1
- Published: November 1, 2025
- Imprint: Elsevier Science
- Language: English
- Paperback ISBN: 9780443273148
- eBook ISBN: 9780443273155
PC
Paola Carbone
Paola Carbone is Professor of Physical Chemistry at the Department of Chemical Engineering, University of Manchester, UK. Her expertise is in the multiscale modelling of soft matter with a focus on developing workflows to couple different molecular modelling techniques. She obtained her PhD in Material Science from University of Milano-Bicocca in Milan, Italy in 2004. After a 2-years postdoc at the University of Bologna, Italy, in 2006 she was awarded a fellowship from the Humboldt Foundation and joined the group of Professor Mueller-Plathe at the Technical University of Darmstadt in Germany. In 2008 she was awarded a RCUK fellowship and joined the Department of Chemical Engineering at the University of Manchester, UK where she was promoted to Professor in 2020.
Affiliations and expertise
Professor of Condensed Matter Theory, Department of Physics and Astronomy, University of Sheffield, UKNC
Nigel Clarke
Nigel Clarke is a Professor of Condensed Matter Theory at the Department of Physics and Astronomy, University of Sheffield, UK. He has an active research program in both theory and simulations of polymer structure and dynamics. His research on developing models for structure evolution in polymers uses phase field models. Recently, his work on phase field models for phase separation helped elucidate the role of phase separation in creating structural colour in beetle scales. He developed the first theoretical framework for simultaneous de-wetting and phase separation. He pioneered the use of phase field models to predict structure/property relations in amorphous polymeric organic photovoltaics. He also has experience with molecular dynamics and dissipative particle dynamics, which he used to model structure and dynamics in polymer nanocomposites in a joint project with colleagues at the University of Pennsylvania, USA. He received his PhD from the University of Sheffield, UK in 1994, and following postdoctoral research positions at The University of Southampton and The University of Leeds, also in the UK he moved to the Manchester Institute of Science and Technology (UMIST) Materials Science for his first academic position. He then spent 13 years in the Department of Chemistry at Durham University, UK before returning to Sheffield University in 2011.
Affiliations and expertise
Professor of Condensed Matter Theory, Department of Physics and Astronomy, University of Sheffield, UK